5-(4-methylphenyl)furan-2-carbaldehyde

• ChemBase ID: 252551
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c1(oc(cc1)C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C12H10O2/c1-9-2-4-10(5-3-9)12-7-6-11(8-13)14-12/h2-8H,1H3
• InChIKey: RNXBPIBAPRFYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-methylphenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-methylphenyl)-2-furaldehyde

Database IDs

• CAS Number: 34035-05-7
• MDL Number: MFCD04084770
• PubChem SID: 164308461
• PubChem CID: 960137

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8266428
• LogD (pH = 7.4): 2.8266428
• Log P: 2.8266428
• Molar Refractivity: 55.0878 cm^3
• Polarizability: 21.835674 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%